[(2S,3S,4R)-2-(docosanoylamino)-1-oxidanyl-3-(phenylcarbonyloxy)octadecan-4-yl] benzoate

Systemtic Name: [(2S,3S,4R)-2-(docosanoylamino)-1-oxidanyl-3-(phenylcarbonyloxy)octadecan-4-yl] benzoate Openeye Name: [(1R)-1-[(1S,2S)-1-benzoyloxy-2-(docosanoylamino)-3-hydroxy-propyl]pentadecyl] benzoate CAS Name: benzoic acid [(2S,3S,4R)-3-benzoyloxy-1-hydroxy-2-(1-oxodocosylamino)octadecan-4-yl] ester IUPAC Name: [(2S,3S,4R)-3-benzoyloxy-2-(docosanoylamino)-1-hydroxyoctadecan-4-yl] benzoate Traditional Name: benzoic acid [(1R)-1-[(1S,2S)-1-benzoyloxy-2-(docosanoylamino)-3-hydroxy-propyl]pentadecyl] ester Formula: C54H89NO6 MolecularWeight: 848.28756

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(C(CCCCCCCCCCCCCC)OC(=O)C1=CC=CC=C1)OC(=O)C2=CC=CC=C2

Isomeric SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCC)OC(=O)C1=CC=CC=C1)OC(=O)C2=CC=CC=C2

InChI

InChI=1S/C54H89NO6/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-39-45-51(57)55-49(46-56)52(61-54(59)48-42-36-33-37-43-48)50(60-53(58)47-40-34-32-35-41-47)44-38-30-28-26-24-16-14-12-10-8-6-4-2/h32-37,40-43,49-50,52,56H,3-31,38-39,44-46H2,1-2H3,(H,55,57)/t49-,50+,52-/m0/s1